ID: ALA4589617

Max Phase: Preclinical

Molecular Formula: C17H19FN6O6S2

Molecular Weight: 486.51

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(Sc2nn([C@H]3C[C@H](O)[C@@H](COS(N)(=O)=O)O3)c3ncnc(N)c23)c(F)c1

Standard InChI:  InChI=1S/C17H19FN6O6S2/c1-28-8-2-3-12(9(18)4-8)31-17-14-15(19)21-7-22-16(14)24(23-17)13-5-10(25)11(30-13)6-29-32(20,26)27/h2-4,7,10-11,13,25H,5-6H2,1H3,(H2,19,21,22)(H2,20,26,27)/t10-,11+,13+/m0/s1

Standard InChI Key:  QWYNGLCKNPKJEE-DMDPSCGWSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 486.51

Molecular Weight (Monoisotopic): 486.0792

AlogP: 0.58

#Rotatable Bonds: 7

Polar Surface Area: 177.70

Molecular Species: NEUTRAL

HBA: 12

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.33

CX Basic pKa: 3.44

CX LogP: 0.99

CX LogD: 0.99

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.43

Np Likeness Score: -0.48

References

1.  (2018)  Atg7 inhibitors and the uses thereof, 

Source

Source(1):

• Patent Bioactivity Data